CID 481575

Je-2178

Structural Information

Molecular Formula
C35H51N5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(C)(C)C)(C)C)O)NC(=O)COC3=CC=CC(=C3)N(C)C
InChI
InChI=1S/C35H51N5O6S/c1-22(2)28(37-27(41)20-46-25-17-13-16-24(19-25)39(8)9)31(43)36-26(18-23-14-11-10-12-15-23)29(42)33(45)40-21-47-35(6,7)30(40)32(44)38-34(3,4)5/h10-17,19,22,26,28-30,42H,18,20-21H2,1-9H3,(H,36,43)(H,37,41)(H,38,44)/t26-,28-,29-,30+/m0/s1
InChIKey
FLGSEMHTCIIOEU-ZVVXMFRTSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

669.356 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.36328 256.0
[M+Na]+ 692.34522 249.6
[M-H]- 668.34872 261.4
[M+NH4]+ 687.38982 256.1
[M+K]+ 708.31916 251.6
[M+H-H2O]+ 652.35326 248.2
[M+HCOO]- 714.35420 261.7
[M+CH3COO]- 728.36985 283.4
[M+Na-2H]- 690.33067 248.8
[M]+ 669.35545 259.2
[M]- 669.35655 259.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe